5-chloro-N-[4-(1-ethoxy-2,2,2-trifluoroethyl)cyclohexyl]-6-ethylpyrimidin-4-amine

C16H23ClF3N3O — CID 21252716

IUPAC5-chloro-N-[4-(1-ethoxy-2,2,2-trifluoroethyl)cyclohexyl]-6-ethylpyrimidin-4-amine
SMILESCCOC(C1CCC(Nc2ncnc(CC)c2Cl)CC1)C(F)(F)F
InChIInChI=1S/C16H23ClF3N3O/c1-3-12-13(17)15(22-9-21-12)23-11-7-5-10(6-8-11)14(24-4-2)16(18,19)20/h9-11,14H,3-8H2,1-2H3,(H,21,22,23)
InChIKeyCARKSCREMWOODV-UHFFFAOYSA-N
MW365.83 g/mol
LogP4.63
Rot. Bonds6

About 5-chloro-N-[4-(1-ethoxy-2,2,2-trifluoroethyl)cyclohexyl]-6-ethylpyrimidin-4-amine

5-chloro-N-[4-(1-ethoxy-2,2,2-trifluoroethyl)cyclohexyl]-6-ethylpyrimidin-4-amine (PubChem CID 21252716) has the molecular formula C16H23ClF3N3O and a molecular weight of 365.83 g/mol. Its IUPAC name is 5-chloro-N-[4-(1-ethoxy-2,2,2-trifluoroethyl)cyclohexyl]-6-ethylpyrimidin-4-amine.

Molecular Properties

Compound Name5-chloro-N-[4-(1-ethoxy-2,2,2-trifluoroethyl)cyclohexyl]-6-ethylpyrimidin-4-amine
PubChem CID21252716
Molecular FormulaC16H23ClF3N3O
Molecular Weight365.83 g/mol
Exact Mass365.15
IUPAC Name5-chloro-N-[4-(1-ethoxy-2,2,2-trifluoroethyl)cyclohexyl]-6-ethylpyrimidin-4-amine
SMILESCCOC(C1CCC(Nc2ncnc(CC)c2Cl)CC1)C(F)(F)F
InChIInChI=1S/C16H23ClF3N3O/c1-3-12-13(17)15(22-9-21-12)23-11-7-5-10(6-8-11)14(24-4-2)16(18,19)20/h9-11,14H,3-8H2,1-2H3,(H,21,22,23)
InChIKeyCARKSCREMWOODV-UHFFFAOYSA-N
XLogP4.63
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.83
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[4-(1-ethoxy-2,2,2-trifluoroethyl)cyclohexyl]-6-ethylpyrimidin-4-amine?
The IUPAC name of 5-chloro-N-[4-(1-ethoxy-2,2,2-trifluoroethyl)cyclohexyl]-6-ethylpyrimidin-4-amine (CID 21252716) is 5-chloro-N-[4-(1-ethoxy-2,2,2-trifluoroethyl)cyclohexyl]-6-ethylpyrimidin-4-amine.
What is the SMILES notation for 5-chloro-N-[4-(1-ethoxy-2,2,2-trifluoroethyl)cyclohexyl]-6-ethylpyrimidin-4-amine?
The canonical SMILES for 5-chloro-N-[4-(1-ethoxy-2,2,2-trifluoroethyl)cyclohexyl]-6-ethylpyrimidin-4-amine is CCOC(C1CCC(Nc2ncnc(CC)c2Cl)CC1)C(F)(F)F.
What is the InChIKey of 5-chloro-N-[4-(1-ethoxy-2,2,2-trifluoroethyl)cyclohexyl]-6-ethylpyrimidin-4-amine?
The InChIKey is CARKSCREMWOODV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23ClF3N3O/c1-3-12-13(17)15(22-9-21-12)23-11-7-5-10(6-8-11)14(24-4-2)16(18,19)20/h9-11,14H,3-8H2,1-2H3,(H,21,22,23).
What are the key properties of 5-chloro-N-[4-(1-ethoxy-2,2,2-trifluoroethyl)cyclohexyl]-6-ethylpyrimidin-4-amine?
5-chloro-N-[4-(1-ethoxy-2,2,2-trifluoroethyl)cyclohexyl]-6-ethylpyrimidin-4-amine has a molecular weight of 365.83 g/mol, XLogP of 4.63, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[4-(1-ethoxy-2,2,2-trifluoroethyl)cyclohexyl]-6-ethylpyrimidin-4-amine is sourced from PubChem (CID 21252716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).